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2H-pyrido[2,1-b][1,3]oxazin-5-ium-3-ol
O\C1=C\[n+]2c(OC1)cccc2
InChI=1S/C8H7NO2/c10-7-5-9-4-2-1-3-8(9)11-6-7/h1-5H,6H2/p+1
PRJCNLFWAMQFEO-UHFFFAOYSA-O
CSID:8187644, http://www.chemspider.com/Chemical-Structure.8187644.html (accessed 11:04, May 13, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 292.29 (Adapted Stein & Brown method) Melting Pt (deg C): 73.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.61E-005 (Modified Grain method) Subcooled liquid VP: 0.000221 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7653 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40348 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.26E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.965E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -6.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9667 Biowin2 (Non-Linear Model) : 0.9858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9692 (weeks ) Biowin4 (Primary Survey Model) : 3.8377 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6806 Biowin6 (MITI Non-Linear Model): 0.7796 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5716 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0295 Pa (0.000221 mm Hg) Log Koa (Koawin est ): 7.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000102 Octanol/air (Koa) model: 1.22E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00366 Mackay model : 0.00808 Octanol/air (Koa) model: 0.000979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.8180 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.326 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.00587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.47 Log Koc: 1.311 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.198 (BCF = 1.576) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 7.26E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.882E+004 hours (4118 days) Half-Life from Model Lake : 1.078E+006 hours (4.492E+004 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0767 1.15 1000 Water 37.6 360 1000 Soil 62.3 720 1000 Sediment 0.0784 3.24e+003 0 Persistence Time: 461 hr
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